UCSF
ZINC Item Suppliers, Protomers, & Similar Substances

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3R,4aR,5R,6R,6aS,10S,10aR,10bS)-6,10,10b-trihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-3-vinyl-5,6,6a, [(3R,4aR,5R,6R,6aS,10S,10aR,10bS…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.66 7.22 -38.06 4 9 1 121 537.718 7 ↓
Hi High (pH 8-9.5) 1.66 4.85 -8.13 3 9 0 120 536.71 7 ↓
Mid Mid (pH 6-8) 1.66 7.11 -40.07 4 9 1 121 537.718 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3R,4aR,5S,6R,6aS,10S,10aR,10bS)-6,10,10b-trihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-3-vinyl-5,6,6a, [(3R,4aR,5S,6R,6aS,10S,10aR,10bS…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.66 7 -41 4 9 1 121 537.718 7 ↓
Hi High (pH 8-9.5) 1.66 4.63 -11.02 3 9 0 120 536.71 7 ↓
Mid Mid (pH 6-8) 1.66 6.88 -43.93 4 9 1 121 537.718 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: [(3R,4aR,5R,6S,6aS,10S,10aR,10bS)-6,10,10b-trihydroxy-3,4a,7,7,10a-pentamethyl-1-oxo-3-vinyl-5,6,6a, [(3R,4aR,5R,6S,6aS,10S,10aR,10bS…

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.66 6.74 -40.06 4 9 1 121 537.718 7 ↓
Hi High (pH 8-9.5) 1.66 4.36 -8.79 3 9 0 120 536.71 7 ↓
Mid Mid (pH 6-8) 1.66 6.62 -43.13 4 9 1 121 537.718 7 ↓

Analogs

Draw Identity 99% 90% 80% 70%

Popular Name: BRD-K03015355-003-01-5 BRD-K03015355-003-01-5

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Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.66 6.82 -40.85 4 9 1 121 537.718 7 ↓
Hi High (pH 8-9.5) 1.66 4.45 -9.98 3 9 0 120 536.71 7 ↓
Mid Mid (pH 6-8) 1.66 6.71 -43.94 4 9 1 121 537.718 7 ↓

Parameters Provided:

ring.id = 516096
filter.purchasability = annotated
page.format = targets
page.num = 1

Structural Results Found: (before additional filtering)

SQL Query Was

SELECT DISTINCT(ci.sub_id_fk) AS sub_id FROM catalog_item AS ci INNER JOIN catalog AS c ON ci.cat_id_fk=c.cat_id INNER JOIN hasring AS hr ON ci.sub_id_fk=hr.sub_id_fk INNER JOIN rings AS r ON hr.rings_fk=r.rings_id  WHERE r.rings_id = 516096 AND c.free = 1 AND c.purchasable = 0    LIMIT 50

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//zinc12.docking.org/results/combination?ring.id=516096&filter.purchasability=annotated

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